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CAS 1072901-47-3 FMOC-3-AMINO-2-METHYLBENZOIC ACID molecular structure lightbox
CAS RN: 1072901-47-3

FMOC-3-AMINO-2-METHYLBENZOIC ACID

  • Product code: SSC-008753
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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: 1g
  • 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 1072901-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1072901-47-3 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid

3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-methylbenzoic acid | DTXSID10626573 | 3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methylbenzoic acid

Standard CAS: 1072901-47-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072901-47-3
Multi CAS
Yes
Molecular Formula
C23H19NO4
Molecular Weight
373.400000
Exact Mass
373.131408
SMILES
CC1=C(C=CC=C1NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C23H19NO4/c1-14-15(22(25)26)11-6-12-21(14)24-23(27)28-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-12,20H,13H2,1H3,(H,24,27)(H,25,26)
InChIKey
PZBXPHGPGVUOMO-UHFFFAOYSA-N
Synonyms
3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-methylbenzoic acid DTXSID10626573 3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methylbenzoic acid RefChem:272816 DTXCID80577326

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
106.83
TPSA
75.63

LogP / Solubility

WLOGP
5.05
MLOGP
4.47
XLogP3
4.5
Consensus LogP
4.67
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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