CAS 139504-50-0 Mertansine molecular structure

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CAS RN: 139504-50-0

Mertansine

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13 package records13 with current stock2 grade groups

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20260131	100mg	In stock	Shanghai, Tianjin	Inquiry
Batchno.20251220	10mg	In stock	Shanghai	Inquiry
Batchno.20260503	1g	In stock	Shanghai, Chengdu	Inquiry
Batchno.20250601	1mg	In stock	Shanghai	Inquiry
Batchno.20250930	250mg	In stock	Shanghai	Inquiry
Batchno.20250418	25mg	In stock	Shanghai	Inquiry
Batchno.20260222	2mg	In stock	Shanghai	Inquiry
Batchno.20260212	50mg	In stock	Shanghai, Tianjin	Inquiry
Batchno.20250929	5mg	In stock	Shanghai	Inquiry

Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20250615	100mg	In stock	Shandong	Inquiry
Batchno.20260403	10mg	In stock	Shanghai, Shandong	Inquiry
Batchno.20250629	25mg	In stock	Hebei	Inquiry
Batchno.20250807	5mg	In stock	Shanghai, Shandong, Guangdong, Hebei	Inquiry

Product code: SSC-050145

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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

Pack sizes on record: 0.25g
Available purity: ≥95%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 139504-50-0
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.25g	≥95%	0 Out of Stock	Beijing	Inquiry

139504-50-0 / [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

Standard CAS: 139504-50-0 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

139504-50-0

Multi CAS

Molecular Formula

C35H48ClN3O10S

Molecular Weight

738.300000

Exact Mass

737.274894

SMILES

C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O

InChI

InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31-,34+,35+/m1/s1

InChIKey

ANZJBCHSOXCCRQ-WPIRGBRYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.6

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

189.42

TPSA

156.47

LogP / Solubility

WLOGP

3.83

MLOGP

3.44

XLogP3

2.2

Consensus LogP

3.16

Log S (ESOL)

-6.46

Class (ESOL)

Insoluble

Log S (Ali)

-8.38

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-8.48

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-4.5

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Corrosive Acute Toxic Health Hazard

Signal

Danger

GHS Hazard Statements

H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (75%): Fatal in contact with skin [Danger Acute toxicity, dermal] H314 (75%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H340 (75%): May cause genetic defects [Danger Germ cell mutagenicity] H341 (25%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

Precautionary Statement Codes

P203, P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P318, P319, P321, P330, P361+P364, P363, P405, and P501