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CAS 1408064-40-3 methyl (S)-2-amino-2-(3-nitrophenyl)acetate hydrochloride molecular structure lightbox
CAS RN: 1408064-40-3

methyl (S)-2-amino-2-(3-nitrophenyl)acetate hydrochloride

  • Product code: SSC-051304
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 10
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1408064-40-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Shenzhen Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g -- 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g -- 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
5g -- 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
10g -- 5 In Stock Beijing Inquiry
10g ≥95% 5 In Stock Shanghai Inquiry

1408064-40-3 / methyl (2S)-2-amino-2-(3-nitrophenyl)acetate;hydrochloride

Standard CAS: 1408064-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408064-40-3
Multi CAS
No
Molecular Formula
C9H11ClN2O4
Molecular Weight
246.650000
Exact Mass
246.040735
SMILES
COC(=O)[C@H](C1=CC(=CC=C1)[N+](=O)[O-])N.Cl
InChI
InChI=1S/C9H10N2O4.ClH/c1-15-9(12)8(10)6-3-2-4-7(5-6)11(13)14;/h2-5,8H,10H2,1H3;1H/t8-;/m0./s1
InChIKey
IVAIWWDGATYXNS-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.29
TPSA
95.46

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1.19
Consensus LogP
1.14
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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