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CAS 1034975-35-3 tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate molecular structure lightbox
CAS RN: 1034975-35-3

tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

  • Product code: SSC-005055
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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: 5g
  • Available purity: ＞97%
  • 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 1034975-35-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1034975-35-3 / tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

RefChem:464168 | 2-Amino-4-(4-methylpiperazin-1-yl) benzoic acid tertbutyl ester | 829-017-9

Standard CAS: 1034975-35-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1034975-35-3
Multi CAS
No
Molecular Formula
C16H25N3O2
Molecular Weight
291.390000
Exact Mass
291.194677
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)N2CCN(CC2)C)N
InChI
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)13-6-5-12(11-14(13)17)19-9-7-18(4)8-10-19/h5-6,11H,7-10,17H2,1-4H3
InChIKey
DIFVPEGUJIXKOC-UHFFFAOYSA-N
Synonyms
RefChem:464168 2-Amino-4-(4-methylpiperazin-1-yl) benzoic acid tertbutyl ester 829-017-9 tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate MFCD26384463

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.73
TPSA
58.8

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
2.6
Consensus LogP
2.11
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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